Atomistic simulations on the carbidisation processes in Pd nanoparticles.

ABSTRACT: The formation of interstitial PdC _x nanoparticles (NPs) is investigated through DFT calculations. Insights on the mechanisms of carbidisation are obtained whilst the material's behaviour under conditions of increasing C-concentration is examined. Incorporation of C atoms in the Pd octahedral interstitial sites is occurring through the [111] facet with an activation energy barrier of 19.3-35.7 kJ mol^-1 whilst migration through the [100] facet corresponds to higher activation energy barriers of 124.5-127.4 kJ mol^-1. Furthermore, interstitial-type diffusion shows that C will preferentially migrate and reside at the octahedral interstitial sites in the subsurface region with limited mobility towards the core of the NP. For low C-concentrations, migration

SUBMITTER: Kordatos A 

PROVIDER: S-EPMC9926891 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature